Container Module

The container module provides the main high-level classes for working with molecules and their interaction profiles. Each class wraps an RDKit molecule together with its extracted surface, ESP, and pharmacophore data, and exposes convenient methods for scoring and alignment.

• Molecule
  • Helper functions
  • Class reference
• MoleculePair
  • MoleculePair
• MoleculePairBatch
  • Masking strategy
  • Parallel volumetric alignment via jax.shard_map
  • Bucketing for heterogeneous molecule sets
  • Available batch alignment methods
  • Class reference